3-ethyl-4-iodo-6,7-dimethyldibenzothiophene

C16H15IS — CID 126748311

IUPAC3-ethyl-4-iodo-6,7-dimethyldibenzothiophene
SMILESCCc1ccc2c(sc3c(C)c(C)ccc32)c1I
InChIInChI=1S/C16H15IS/c1-4-11-6-8-13-12-7-5-9(2)10(3)15(12)18-16(13)14(11)17/h5-8H,4H2,1-3H3
InChIKeyFRZFRSAFNGZVPL-UHFFFAOYSA-N
MW366.27 g/mol
LogP5.84
Rot. Bonds1

About 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene

3-ethyl-4-iodo-6,7-dimethyldibenzothiophene (PubChem CID 126748311) has the molecular formula C16H15IS and a molecular weight of 366.27 g/mol. Its IUPAC name is 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene.

Molecular Properties

Compound Name3-ethyl-4-iodo-6,7-dimethyldibenzothiophene
PubChem CID126748311
Molecular FormulaC16H15IS
Molecular Weight366.27 g/mol
Exact Mass365.99
IUPAC Name3-ethyl-4-iodo-6,7-dimethyldibenzothiophene
SMILESCCc1ccc2c(sc3c(C)c(C)ccc32)c1I
InChIInChI=1S/C16H15IS/c1-4-11-6-8-13-12-7-5-9(2)10(3)15(12)18-16(13)14(11)17/h5-8H,4H2,1-3H3
InChIKeyFRZFRSAFNGZVPL-UHFFFAOYSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene?
The IUPAC name of 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene (CID 126748311) is 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene.
What is the SMILES notation for 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene?
The canonical SMILES for 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene is CCc1ccc2c(sc3c(C)c(C)ccc32)c1I.
What is the InChIKey of 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene?
The InChIKey is FRZFRSAFNGZVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IS/c1-4-11-6-8-13-12-7-5-9(2)10(3)15(12)18-16(13)14(11)17/h5-8H,4H2,1-3H3.
What are the key properties of 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene?
3-ethyl-4-iodo-6,7-dimethyldibenzothiophene has a molecular weight of 366.27 g/mol, XLogP of 5.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-iodo-6,7-dimethyldibenzothiophene is sourced from PubChem (CID 126748311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).